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Summary Geometry Related PDB entries

RGQ

Summary

Name:	(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C22 H20 Cl F N4 O2
Formal charge:	0
Formula weight:	426.871 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{S})-6-chloranyl-~{N}-(7-fluoranylisoquinolin-4-yl)-2-[2-(methylamino)-2-oxidanylidene-ethyl]-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC
InChI	InChI	1.06	InChI=1S/C22H20ClFN4O2/c1-25-21(29)12-28-10-13-2-3-15(23)7-18(13)19(11-28)22(30)27-20-9-26-8-14-6-16(24)4-5-17(14)20/h2-9,19H,10-12H2,1H3,(H,25,29)(H,27,30)/t19-/m1/s1
InChIKey	InChI	1.06	HSFVRLOBMRHDCQ-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1
SMILES	CACTVS	3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl

218853

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